NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589573 |
2mzu   |
25502 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mzu
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 117
_Distance_constraint_stats_list.Viol_total 783.948
_Distance_constraint_stats_list.Viol_max 0.665
_Distance_constraint_stats_list.Viol_rms 0.1952
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1225
_Distance_constraint_stats_list.Viol_average_violations_only 0.3350
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 37 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLU 10.148 0.536 5 15 "[ **-+* **** **** **2]"
1 46 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 ARG 3.847 0.401 7 0 "[ . 1 . 2]"
1 70 HIS 4.941 0.367 8 0 "[ . 1 . 2]"
1 76 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 ILE 4.025 0.388 11 0 "[ . 1 . 2]"
1 106 ASN 0.300 0.056 4 0 "[ . 1 . 2]"
1 112 PHE 10.237 0.665 1 15 "[+***.***** * -*** *2]"
1 117 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 130 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 147 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 154 LYS 5.699 0.453 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 37 ARG C 1 37 ARG H . . 3.560 3.120 3.035 3.178 . 0 0 "[ . 1 . 2]" 1
2 1 38 ALA CB 1 38 ALA H . . 2.800 2.530 2.528 2.534 . 0 0 "[ . 1 . 2]" 1
3 1 43 GLU C 1 43 GLU H . . 2.700 3.207 3.054 3.236 0.536 5 15 "[ **-+* **** **** **2]" 1
4 1 46 PHE C 1 46 PHE H . . 3.360 2.573 2.545 2.648 . 0 0 "[ . 1 . 2]" 1
5 1 61 MET C 1 61 MET H . . 2.740 2.548 2.545 2.553 . 0 0 "[ . 1 . 2]" 1
6 1 69 ARG CB 1 69 ARG H . . 2.800 2.941 2.534 3.201 0.401 7 0 "[ . 1 . 2]" 1
7 1 70 HIS H 1 70 HIS HA . . 2.580 2.753 2.276 2.947 0.367 8 0 "[ . 1 . 2]" 1
8 1 76 LYS CB 1 76 LYS H . . 3.500 3.037 2.695 3.192 . 0 0 "[ . 1 . 2]" 1
9 1 78 ILE C 1 78 ILE H . . 3.140 3.131 2.799 3.285 0.145 7 0 "[ . 1 . 2]" 1
10 1 78 ILE CB 1 78 ILE H . . 2.800 2.846 2.565 3.188 0.388 11 0 "[ . 1 . 2]" 1
11 1 106 ASN C 1 106 ASN H . . 3.240 3.145 2.558 3.296 0.056 4 0 "[ . 1 . 2]" 1
12 1 112 PHE C 1 112 PHE H . . 2.550 3.061 2.545 3.215 0.665 1 15 "[+***.***** * -*** *2]" 1
13 1 117 ALA C 1 117 ALA H . . 2.990 2.575 2.548 2.641 . 0 0 "[ . 1 . 2]" 1
14 1 130 GLY C 1 130 GLY H . . 2.780 2.582 2.578 2.588 . 0 0 "[ . 1 . 2]" 1
15 1 147 SER C 1 147 SER H . . 3.200 2.806 2.649 2.894 . 0 0 "[ . 1 . 2]" 1
16 1 154 LYS C 1 154 LYS H . . 2.730 3.015 2.861 3.183 0.453 14 0 "[ . 1 . 2]" 1
stop_
save_
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